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Zhiwuren铁杆木虫 (著名写手)
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[交流]
关于Fe2O3磁矩计算
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本人初学vasp计算，参照源资培训的教程做例子Fe2O3，算出来Fe2O3总没磁矩，请各位虫友帮忙找找原因： 教程里Fe2O3磁矩4.0266μB 晶胞优化： INCAR SYSTEM =Fe2O3-ferromagnetic ISTART=0 ICHARG=2 PREC=Normal LREAL =.F. ENCUT=400 eV ISPIN = 2 VOSKOWN=1 NELM = 60 EDIFF = 0.1E-4 LCHARG = .F. LWAVE = .F. ISMEAR = 0 SIGMA = 0.2 ALGO = Normal NPAR = 4 IBRION = 2 ISIF=2 NSW =100 POTIM = 0.5 EDIFFG =-0.05 POSCAR: (Fe2 O3)10 (P1)~(VASP) 1.00000000000000 4.156676065554936 1.620214799067537 3.097209888096912 0.000000000000000 4.461283661579334 3.097209888096912 0.000000000000000 0.000000000000000 5.431000000000001 Fe O 4 6 Direct 0.0999999999999995 0.0999999999999995 0.0999999999999994 0.4000000000000006 0.4000000000000006 0.4000000000000006 0.9000000000000007 0.9000000000000006 0.9000000000000004 0.5999999999999998 0.5999999999999995 0.5999999999999992 0.6999999999999998 0.8000000000000003 0.2499999999999998 0.2500000000000000 0.6999999999999998 0.8000000000000002 0.8000000000000005 0.2499999999999998 0.6999999999999997 0.3000000000000003 0.1999999999999998 0.7500000000000002 0.7500000000000002 0.3000000000000002 0.1999999999999997 0.1999999999999998 0.7500000000000002 0.2999999999999999 KPOINTS: Automatic mesh 0 Gamma 4 4 4 0. 0. 0. POTCAR Fe元素和 O元素的赝势paw_PBE的标准赝势 结果： OSZICAR最后两个循环 N E dE d eps ncg rms rms(c) DAV: 1 -0.731082676058E+02 0.19619E-04 -0.42203E+00 2496 0.938E+00 0.558E-01 DAV: 2 -0.731159647897E+02 -0.76972E-02 -0.80799E-02 3056 0.192E+00 0.279E-01 DAV: 3 -0.731163677408E+02 -0.40295E-03 -0.17243E-03 3456 0.461E-01 0.188E-01 DAV: 4 -0.731167209397E+02 -0.35320E-03 -0.55005E-04 3928 0.387E-01 0.156E-01 DAV: 5 -0.731170755204E+02 -0.35458E-03 -0.34689E-04 3464 0.238E-01 0.265E-01 DAV: 6 -0.731167837047E+02 0.29182E-03 -0.86456E-05 2920 0.104E-01 0.178E-01 DAV: 7 -0.731166933628E+02 0.90342E-04 -0.76034E-05 2400 0.124E-01 0.466E-02 DAV: 8 -0.731167644311E+02 -0.71068E-04 -0.39392E-05 1944 0.862E-02 0.461E-02 DAV: 9 -0.731167541826E+02 0.10249E-04 -0.11261E-05 1368 0.424E-02 0.881E-03 DAV: 10 -0.731167598605E+02 -0.56779E-05 -0.97831E-06 1320 0.235E-02 9 F= -.73116760E+02 E0= -.72927249E+02 d E =-.848053E-02 mag= 0.0037 N E dE d eps ncg rms rms(c) DAV: 1 -0.731128942625E+02 0.38599E-02 -0.31129E+00 2496 0.805E+00 0.473E-01 DAV: 2 -0.731184774520E+02 -0.55832E-02 -0.57992E-02 3008 0.160E+00 0.235E-01 DAV: 3 -0.731187792970E+02 -0.30185E-03 -0.11265E-03 3424 0.301E-01 0.146E-01 DAV: 4 -0.731191244433E+02 -0.34515E-03 -0.37628E-04 3840 0.288E-01 0.969E-02 DAV: 5 -0.731191269090E+02 -0.24657E-05 -0.21397E-04 3408 0.227E-01 0.841E-02 DAV: 6 -0.731191633966E+02 -0.36488E-04 -0.29301E-05 1888 0.429E-02 0.128E-01 DAV: 7 -0.731190676768E+02 0.95720E-04 -0.20801E-05 1752 0.596E-02 0.564E-02 DAV: 8 -0.731190864257E+02 -0.18749E-04 -0.82040E-06 1352 0.283E-02 0.118E-02 DAV: 9 -0.731190941587E+02 -0.77330E-05 -0.61010E-06 1296 0.266E-02 10 F= -.73119094E+02 E0= -.72926546E+02 d E =-.108148E-01 mag= 0.0024 OUTCAR: FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -73.11909416 eV energy without entropy= -72.73399807 energy(sigma->0) = -72.92654611 d Force = 0.2320844E-02[ 0.263E-03, 0.438E-02] d Energy = 0.2334298E-02-0.135E-04 d Force = 0.7040524E+01[ 0.679E+01, 0.729E+01] d Ewald = 0.7039883E+01 0.641E-03 reached required accuracy - stopping structural energy minimisation LOOP+: cpu time 16.90: real time 17.12 4ORBIT: cpu time 0.00: real time 0.00 |
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